[4-bromo-2-[(E)-[(6-methylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate

C21H16BrN3O4 — CID 41290558

IUPAC[4-bromo-2-[(E)-[(6-methylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESCc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)/C=C/c2ccco2)cn1
InChIInChI=1S/C21H16BrN3O4/c1-14-4-5-15(12-23-14)21(27)25-24-13-16-11-17(22)6-8-19(16)29-20(26)9-7-18-3-2-10-28-18/h2-13H,1H3,(H,25,27)/b9-7+,24-13+
InChIKeyHLUFKIACXPFRGE-APLRVFJTSA-N
MW454.28 g/mol
LogP4.13
Rot. Bonds6

About [4-bromo-2-[(E)-[(6-methylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate

[4-bromo-2-[(E)-[(6-methylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate (PubChem CID 41290558) has the molecular formula C21H16BrN3O4 and a molecular weight of 454.28 g/mol. Its IUPAC name is [4-bromo-2-[(E)-[(6-methylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[4-bromo-2-[(E)-[(6-methylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
PubChem CID41290558
Molecular FormulaC21H16BrN3O4
Molecular Weight454.28 g/mol
Exact Mass453.03
IUPAC Name[4-bromo-2-[(E)-[(6-methylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESCc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)/C=C/c2ccco2)cn1
InChIInChI=1S/C21H16BrN3O4/c1-14-4-5-15(12-23-14)21(27)25-24-13-16-11-17(22)6-8-19(16)29-20(26)9-7-18-3-2-10-28-18/h2-13H,1H3,(H,25,27)/b9-7+,24-13+
InChIKeyHLUFKIACXPFRGE-APLRVFJTSA-N
XLogP4.13
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.28
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-bromo-2-[[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate
CID 3728518
[4-bromo-2-[[[2-[(3-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate
CID 3750127
[4-bromo-2-[[[2-[[2-(4-methoxyphenyl)acetyl]amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate
CID 4264776
[4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6073791
[4-bromo-2-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 4251218
[4-bromo-2-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6074258
[4-bromo-2-[[[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate
CID 4979216
(E)-3-(furan-2-yl)-1-(6-methyl-3-pyridinyl)prop-2-en-1-one
CID 5376055
[4-bromo-2-[[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 4232502
[2-[(Z)-(benzoylhydrazinylidene)methyl]-4-bromophenyl] benzoate
CID 6146613
[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3793767
[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4598827

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(E)-[(6-methylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [4-bromo-2-[(E)-[(6-methylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate (CID 41290558) is [4-bromo-2-[(E)-[(6-methylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [4-bromo-2-[(E)-[(6-methylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [4-bromo-2-[(E)-[(6-methylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate is Cc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)/C=C/c2ccco2)cn1.
What is the InChIKey of [4-bromo-2-[(E)-[(6-methylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate?
The InChIKey is HLUFKIACXPFRGE-APLRVFJTSA-N. The full InChI is InChI=1S/C21H16BrN3O4/c1-14-4-5-15(12-23-14)21(27)25-24-13-16-11-17(22)6-8-19(16)29-20(26)9-7-18-3-2-10-28-18/h2-13H,1H3,(H,25,27)/b9-7+,24-13+.
What are the key properties of [4-bromo-2-[(E)-[(6-methylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate?
[4-bromo-2-[(E)-[(6-methylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate has a molecular weight of 454.28 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(E)-[(6-methylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 41290558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).